2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one

C26H21N5O3 — CID 138543152

IUPAC2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C26H21N5O3/c32-23-19-8-4-5-9-20(19)28-26(29-23)31-14-12-30(13-15-31)25(33)18-10-11-22-21(16-18)27-24(34-22)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,28,29,32)
InChIKeyBTEHWQVYRSBGAF-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.69
Rot. Bonds3

About 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one

2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543152) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543152
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C26H21N5O3/c32-23-19-8-4-5-9-20(19)28-26(29-23)31-14-12-30(13-15-31)25(33)18-10-11-22-21(16-18)27-24(34-22)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,28,29,32)
InChIKeyBTEHWQVYRSBGAF-UHFFFAOYSA-N
XLogP3.69
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543554
2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543156
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
2-[4-[4-(2-cyclopropyl-4H-imidazol-5-yl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 159431795
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640
2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 53103375
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one (CID 138543152) is 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one is O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is BTEHWQVYRSBGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c32-23-19-8-4-5-9-20(19)28-26(29-23)31-14-12-30(13-15-31)25(33)18-10-11-22-21(16-18)27-24(34-22)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,28,29,32).
What are the key properties of 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 451.49 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).